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ENAMINE-ZINC03014465

 MMsINC code: MMs01288993
Type: Neutral
Formula: C26H31O3+
SMILES:   [o+]1c(cc(cc1C)-c1ccc(OCCCC)cc1)-c1ccc(OCCCC)cc1
InChI:   InChI=1/C26H31O3/c1-4-6-16-27-24-12-8-21(9-13-24)23-18-20(3)29-26(19-23)22-10-14-25(15-11-22)28-17-7-5-2/h8-15,18-19H,4-7,16-17H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.531 g/mol  logS: -8.58189  SlogP: 7.56092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728038  Sterimol/B1: 2.37656  Sterimol/B2: 2.51253  Sterimol/B3: 2.63161
  Sterimol/B4: 12.0271  Sterimol/L: 21.9308 
 
 Surface and Volume Properties
  Accessible surface: 768.344  Positive charged surface: 499.494  Negative charged surface: 252.215  Volume: 414.625
  Hydrophobic surface: 700.09  Hydrophilic surface: 68.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.